Details of the Drug

General Information of Drug (ID: DMIHWAJ)

• Drug Name: 3-[1'-{4'-(Benzyloxy)-phenyl}]-quinuclidine-2-ene
• Synonyms: CHEMBL453439; 3-[1'-{4'-(Benzyloxy)-phenyl}]-quinuclidine-2-ene; BDBM50270321; 3-[1''-{4''-(Benzyloxy)-phenyl}]-quinuclidine-2-ene

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 291.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C20H21NO
  IUPAC Name: 3-(4-phenylmethoxyphenyl)-1-azabicyclo[2.2.2]oct-2-ene
  Canonical SMILES: C1CN2CCC1C(=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4
  InChI: InChI=1S/C20H21NO/c1-2-4-16(5-3-1)15-22-19-8-6-17(7-9-19)20-14-21-12-10-18(20)11-13-21/h1-9,14,18H,10-13,15H2
  InChIKey: OKNMXSHKBLYYKN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23653492
  TTD ID: D01UKV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Squalene synthetase (FDFT1)	TTFQEO5	FDFT_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Squalene synthetase (FDFT1)	DTT	FDFT1	7.85E-01	-0.09	-0.38

References

• [1] Quinuclidine derivatives as potential antiparasitics. Antimicrob Agents Chemother. 2007 Nov;51(11):4049-61.